3-[[2-Acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
| Internal ID | 0e8bc895-da00-4ab8-b310-f4ef58840bec |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)CC3CC4=C(C(=CC(=C4)O)O)C(=O)O3 |
| SMILES (Isomeric) | CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)CC3CC4=C(C(=CC(=C4)O)O)C(=O)O3 |
| InChI | InChI=1S/C24H26O12/c1-9(26)18-10(4-14-5-11-3-12(27)6-15(29)19(11)23(33)34-14)2-13(28)7-16(18)35-24-22(32)21(31)20(30)17(8-25)36-24/h2-3,6-7,14,17,20-22,24-25,27-32H,4-5,8H2,1H3 |
| InChI Key | LMZXJMGFKWTFDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O12 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 3-[[2-Acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/10162730-864f-11ee-bafa-b98ed120c4ce.jpg "2D Structure of 3-[[2-Acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.73% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.44% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.94% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.64% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.23% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.54% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.38% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.60% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.39% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.63% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.02% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Aloe hildebrandtii |
| PubChem | 85110348 |
| LOTUS | LTS0043424 |
| wikiData | Q105154224 |